-
1
-
-
11944251646
-
Molecular Meccano 0.3. Constitutional and Translational Isomerism in 2 Catenanes and N Pseudorotaxanes
-
Amabilino, D. B.; Anelli, P. L.; Ashton, P. R.; Brown, G. R.; Cordova, E.; Godinez, L. A.; Hayes, W.; Kaifer, A. E.; Philp, D.; Slawin, A. M. Z. Molecular Meccano 0.3. Constitutional and Translational Isomerism in 2 Catenanes and N Pseudorotaxanes J. Am. Chem. Soc. 1995, 117, 11142-11170
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 11142-11170
-
-
Amabilino, D.B.1
Anelli, P.L.2
Ashton, P.R.3
Brown, G.R.4
Cordova, E.5
Godinez, L.A.6
Hayes, W.7
Kaifer, A.E.8
Philp, D.9
Slawin, A.M.Z.10
-
2
-
-
2842587248
-
Interlocked and Intertwined Structures and Superstructures
-
Amabilino, D. B.; Stoddart, J. F. Interlocked and Intertwined Structures and Superstructures Chem. Rev. 1995, 95, 2725-2828
-
(1995)
Chem. Rev.
, vol.95
, pp. 2725-2828
-
-
Amabilino, D.B.1
Stoddart, J.F.2
-
3
-
-
0001102950
-
A New Family of Molecules: Metallo-Catenanes
-
Dietrichbuchecker, C. O.; Sauvage, J. P.; Kintzinger, J. P. A New Family of Molecules: Metallo-Catenanes Tetrahedron Lett. 1983, 24, 5095-5098
-
(1983)
Tetrahedron Lett.
, vol.24
, pp. 5095-5098
-
-
Dietrichbuchecker, C.O.1
Sauvage, J.P.2
Kintzinger, J.P.3
-
4
-
-
0005089394
-
Templated Synthesis of Interlocked Macrocyclic Ligands: The Catenands
-
Dietrichbuchecker, C. O.; Sauvage, J. P.; Kern, J. M. Templated Synthesis of Interlocked Macrocyclic Ligands: the Catenands J. Am. Chem. Soc. 1984, 106, 3043-3045
-
(1984)
J. Am. Chem. Soc.
, vol.106
, pp. 3043-3045
-
-
Dietrichbuchecker, C.O.1
Sauvage, J.P.2
Kern, J.M.3
-
5
-
-
0012561035
-
Interlocking of Molecular Threads: From the Statistical Approach to the Templated Synthesis of Catenands
-
Dietrichbuchecker, C. O.; Sauvage, J. P. Interlocking of Molecular Threads: from the Statistical Approach to the Templated Synthesis of Catenands Chem. Rev. 1987, 87, 795-810
-
(1987)
Chem. Rev.
, vol.87
, pp. 795-810
-
-
Dietrichbuchecker, C.O.1
Sauvage, J.P.2
-
6
-
-
0034839858
-
Shuttles and Muscles: Linear Molecular Machines Based on Transition Metals
-
Collin, J. P.; Dietrich-Buchecker, C.; Gavina, P.; Jimenez-Molero, M. C.; Sauvage, J. P. Shuttles and Muscles: Linear Molecular Machines Based on Transition Metals Acc. Chem. Res. 2001, 34, 477-487
-
(2001)
Acc. Chem. Res.
, vol.34
, pp. 477-487
-
-
Collin, J.P.1
Dietrich-Buchecker, C.2
Gavina, P.3
Jimenez-Molero, M.C.4
Sauvage, J.P.5
-
7
-
-
1242280982
-
Molecular Meccano 0.1. [2]Rotaxanes and a [2]Catenane Made to Order
-
Anelli, P. L.; Ashton, P. R.; Ballardini, R.; Balzani, V.; Delgado, M.; Gandolfi, M. T.; Goodnow, T. T.; Kaifer, A. E.; Philp, D.; Pietraszkiewicz, M. Molecular Meccano 0.1. [2]Rotaxanes and a [2]Catenane Made to Order J. Am. Chem. Soc. 1992, 114, 193-218
-
(1992)
J. Am. Chem. Soc.
, vol.114
, pp. 193-218
-
-
Anelli, P.L.1
Ashton, P.R.2
Ballardini, R.3
Balzani, V.4
Delgado, M.5
Gandolfi, M.T.6
Goodnow, T.T.7
Kaifer, A.E.8
Philp, D.9
Pietraszkiewicz, M.10
-
8
-
-
0029811409
-
Self-Assembly in Natural and Unnatural Systems
-
Philp, D.; Stoddart, J. F. Self-Assembly in Natural and Unnatural Systems Angew. Chem. 1996, 35, 1155-1196
-
(1996)
Angew. Chem.
, vol.35
, pp. 1155-1196
-
-
Philp, D.1
Stoddart, J.F.2
-
9
-
-
0034596923
-
Artificial Molecular Machines
-
Balzani, V.; Credi, A.; Raymo, F. M.; Stoddart, J. F. Artificial Molecular Machines Angew. Chem. 2000, 39, 3349-3391
-
(2000)
Angew. Chem.
, vol.39
, pp. 3349-3391
-
-
Balzani, V.1
Credi, A.2
Raymo, F.M.3
Stoddart, J.F.4
-
10
-
-
0037192455
-
Toward Self-Organization and Complex Matter
-
Lehn, J. M. Toward Self-Organization and Complex Matter Science 2002, 295, 2400-2403
-
(2002)
Science
, vol.295
, pp. 2400-2403
-
-
Lehn, J.M.1
-
11
-
-
0034682887
-
A [2]Catenane-Based Solid State Electronically Reconfigurable Switch
-
Collier, C. P.; Mattersteig, G.; Wong, E. W.; Luo, Y.; Beverly, K.; Sampaio, J.; Raymo, F. M.; Stoddart, J. F.; Heath, J. R. A [2]Catenane-Based Solid State Electronically Reconfigurable Switch Science 2000, 289, 1172-1175
-
(2000)
Science
, vol.289
, pp. 1172-1175
-
-
Collier, C.P.1
Mattersteig, G.2
Wong, E.W.3
Luo, Y.4
Beverly, K.5
Sampaio, J.6
Raymo, F.M.7
Stoddart, J.F.8
Heath, J.R.9
-
12
-
-
0028276063
-
A Chemically and Electrochemically Switchable Molecular Shuttle
-
Bissell, R. A.; Cordova, E.; Kaifer, A. E.; Stoddart, J. F. A Chemically and Electrochemically Switchable Molecular Shuttle Nature 1994, 369, 133-137
-
(1994)
Nature
, vol.369
, pp. 133-137
-
-
Bissell, R.A.1
Cordova, E.2
Kaifer, A.E.3
Stoddart, J.F.4
-
13
-
-
0037829678
-
Unidirectional Rotation in a Mechanically Interlocked Molecular Rotor
-
Leigh, D. A.; Wong, J. K. Y.; Dehez, F.; Zerbetto, F. Unidirectional Rotation in a Mechanically Interlocked Molecular Rotor Nature 2003, 424, 174-179
-
(2003)
Nature
, vol.424
, pp. 174-179
-
-
Leigh, D.A.1
Wong, J.K.Y.2
Dehez, F.3
Zerbetto, F.4
-
14
-
-
0037117604
-
Chemical Synthesis Gets a Fillip from Molecular Recognition and Self-Assembly Processes
-
Stoddart, J. F.; Tseng, H. R. Chemical Synthesis Gets a Fillip from Molecular Recognition and Self-Assembly Processes Proc. Natl. Acad. Sci. U.S.A. 2002, 99, 4797-4800
-
(2002)
Proc. Natl. Acad. Sci. U.S.A.
, vol.99
, pp. 4797-4800
-
-
Stoddart, J.F.1
Tseng, H.R.2
-
15
-
-
34848889573
-
Template-Directed Synthesis Employing Reversible Imine Bond Formation
-
Meyer, C. D.; Joiner, C. S.; Stoddart, J. F. Template-Directed Synthesis Employing Reversible Imine Bond Formation Chem. Soc. Rev. 2007, 36, 1705-1723
-
(2007)
Chem. Soc. Rev.
, vol.36
, pp. 1705-1723
-
-
Meyer, C.D.1
Joiner, C.S.2
Stoddart, J.F.3
-
16
-
-
41649107727
-
Template-Directed Synthesis of Donor/Acceptor [2]Catenanes and [2]Rotaxanes
-
Griffiths, K. E.; Stoddart, J. F. Template-Directed Synthesis of Donor/Acceptor [2]Catenanes and [2]Rotaxanes Pure Appl. Chem. 2008, 80, 485-506
-
(2008)
Pure Appl. Chem.
, vol.80
, pp. 485-506
-
-
Griffiths, K.E.1
Stoddart, J.F.2
-
17
-
-
33748071172
-
Cyclization and Catenation Directed by Molecular Self-Assembly
-
Wang, W.; Wang, L.; Palmer, B. J.; Exarhos, G. J.; Li, A. D. Q. Cyclization and Catenation Directed by Molecular Self-Assembly J. Am. Chem. Soc. 2006, 128, 11150-11159
-
(2006)
J. Am. Chem. Soc.
, vol.128
, pp. 11150-11159
-
-
Wang, W.1
Wang, L.2
Palmer, B.J.3
Exarhos, G.J.4
Li, A.D.Q.5
-
18
-
-
34548188965
-
Dissociation Reactions of Free Tetrapyridinium Tetracations and of Their Catenanes
-
Roithova, J.; Milko, P.; Ricketts, C. L.; Schroeder, D.; Besson, T.; Dekoj, V.; Belohradsky, M. Dissociation Reactions of Free Tetrapyridinium Tetracations and of Their Catenanes J. Am. Chem. Soc. 2007, 129, 10141-10148
-
(2007)
J. Am. Chem. Soc.
, vol.129
, pp. 10141-10148
-
-
Roithova, J.1
Milko, P.2
Ricketts, C.L.3
Schroeder, D.4
Besson, T.5
Dekoj, V.6
Belohradsky, M.7
-
19
-
-
0031585689
-
Controlling Catenations, Properties and Relative Ring-Component Movements in Catenanes with Aromatic Fluorine Substituents
-
Ballardini, R.; Balzani, V.; Credi, A.; Brown, C. L.; Gillard, R. E.; Montalti, M.; Philp, D.; Stoddart, J. F.; Venturi, M.; White, A. J. P.; Williams, B. J.; Williams, D. J. Controlling Catenations, Properties and Relative Ring-Component Movements in Catenanes with Aromatic Fluorine Substituents J. Am. Chem. Soc. 1997, 119, 12503-12513
-
(1997)
J. Am. Chem. Soc.
, vol.119
, pp. 12503-12513
-
-
Ballardini, R.1
Balzani, V.2
Credi, A.3
Brown, C.L.4
Gillard, R.E.5
Montalti, M.6
Philp, D.7
Stoddart, J.F.8
Venturi, M.9
White, A.J.P.10
Williams, B.J.11
Williams, D.J.12
-
20
-
-
80054116986
-
Directed Synthesis of [2]Catenanes Incorporating Naphthalenediimide and Crown Ethers by Associated Interactions of Templates
-
Yang, W.; Li, Y.; Zhang, J.; Chen, N.; Chen, S.; Liu, H.; Li, Y. Directed Synthesis of [2]Catenanes Incorporating Naphthalenediimide and Crown Ethers by Associated Interactions of Templates J. Org. Chem. 2011, 76, 7750-7756
-
(2011)
J. Org. Chem.
, vol.76
, pp. 7750-7756
-
-
Yang, W.1
Li, Y.2
Zhang, J.3
Chen, N.4
Chen, S.5
Liu, H.6
Li, Y.7
-
21
-
-
79953872090
-
Complexation between Pentiptycene Derived Bis(Crown Ether)S and Cbpqt(4+) Salt: Ion-Controlled Switchable Processes and Changeable Role of the Cbpqt(4+) in Host-Guest Systems
-
Cao, J.; Guo, J.-B.; Li, P.-F.; Chen, C.-F. Complexation between Pentiptycene Derived Bis(Crown Ether)S and Cbpqt(4+) Salt: Ion-Controlled Switchable Processes and Changeable Role of the Cbpqt(4+) in Host-Guest Systems J. Org. Chem. 2011, 76, 1644-1652
-
(2011)
J. Org. Chem.
, vol.76
, pp. 1644-1652
-
-
Cao, J.1
Guo, J.-B.2
Li, P.-F.3
Chen, C.-F.4
-
22
-
-
0034616093
-
Computational Studies of Inclusion Phenomena and Synthesis of a Novel and Selective Molecular Receptor for 1,4-Disubstituted Benzenes and 4,4 Disubstituted Biphenyls
-
Macias, A. T.; Kumar, K. A.; Marchand, A. P.; Evanseck, J. D. Computational Studies of Inclusion Phenomena and Synthesis of a Novel and Selective Molecular Receptor for 1,4-Disubstituted Benzenes and 4,4 -Disubstituted Biphenyls J. Org. Chem. 2000, 65, 2083-2089
-
(2000)
J. Org. Chem.
, vol.65
, pp. 2083-2089
-
-
Macias, A.T.1
Kumar, K.A.2
Marchand, A.P.3
Evanseck, J.D.4
-
23
-
-
25444453267
-
The Microscopic Switching Mechanism of a [2]Catenane
-
Ceccarelli, M.; Mercuri, F.; Passerone, D.; Parrinello, M. The Microscopic Switching Mechanism of a [2]Catenane J. Phys. Chem. B 2005, 109, 17094-17099
-
(2005)
J. Phys. Chem. B
, vol.109
, pp. 17094-17099
-
-
Ceccarelli, M.1
Mercuri, F.2
Passerone, D.3
Parrinello, M.4
-
24
-
-
0000110161
-
Origins of Selectivity in Molecular and Supramolecular Entities: Solvent and Electrostatic Control of the Translational Isomerism in [2]Catenanes
-
Raymo, F. M.; Houk, K. N.; Stoddart, J. F. Origins of Selectivity in Molecular and Supramolecular Entities: Solvent and Electrostatic Control of the Translational Isomerism in [2]Catenanes J. Org. Chem. 1998, 63, 6523-6528
-
(1998)
J. Org. Chem.
, vol.63
, pp. 6523-6528
-
-
Raymo, F.M.1
Houk, K.N.2
Stoddart, J.F.3
-
25
-
-
0035955230
-
The Magnitude of [C-H···O] Hydrogen Bonding in Molecular and Supramolecular Assemblies
-
Raymo, F. M.; Bartberger, M. D.; Houk, K. N.; Stoddart, J. F. The Magnitude of [C-H···O] Hydrogen Bonding in Molecular and Supramolecular Assemblies J. Am. Chem. Soc. 2001, 123, 9264-9267
-
(2001)
J. Am. Chem. Soc.
, vol.123
, pp. 9264-9267
-
-
Raymo, F.M.1
Bartberger, M.D.2
Houk, K.N.3
Stoddart, J.F.4
-
26
-
-
79952769490
-
Coulombic Interactions and Crystal Packing Effects in the Folding of Donor-Acceptor Oligorotaxanes
-
Franco, I.; Ratner, M. A.; Schatz, G. C. Coulombic Interactions and Crystal Packing Effects in the Folding of Donor-Acceptor Oligorotaxanes J. Phys. Chem. B 2011, 115, 2477-2484
-
(2011)
J. Phys. Chem. B
, vol.115
, pp. 2477-2484
-
-
Franco, I.1
Ratner, M.A.2
Schatz, G.C.3
-
27
-
-
0022419375
-
Aromatic-Aromatic Interaction: A Mechanism of Protein-Structure Stabilization
-
Burley, S. K.; Petsko, G. A. Aromatic-Aromatic Interaction: a Mechanism of Protein-Structure Stabilization Science 1985, 229, 23-28
-
(1985)
Science
, vol.229
, pp. 23-28
-
-
Burley, S.K.1
Petsko, G.A.2
-
28
-
-
65249144034
-
An Analysis of the Different Behavior of DNA and RNA through the Study of the Mutual Relationship between Stacking and Hydrogen Bonding
-
Gil, A.; Branchadell, V.; Bertran, J.; Oliva, A. An Analysis of the Different Behavior of DNA and RNA through the Study of the Mutual Relationship between Stacking and Hydrogen Bonding J. Phys. Chem. B 2009, 113, 4907-4914
-
(2009)
J. Phys. Chem. B
, vol.113
, pp. 4907-4914
-
-
Gil, A.1
Branchadell, V.2
Bertran, J.3
Oliva, A.4
-
29
-
-
0035932162
-
Hydrogen Bonding and Stacking Interactions of Nucleic Acid Base Pairs: A Density-Functional-Theory Based Treatment
-
Elstner, M.; Hobza, P.; Frauenheim, T.; Suhai, S.; Kaxiras, E. Hydrogen Bonding and Stacking Interactions of Nucleic Acid Base Pairs: A Density-Functional-Theory Based Treatment J. Chem. Phys. 2001, 114, 5149-5155
-
(2001)
J. Chem. Phys.
, vol.114
, pp. 5149-5155
-
-
Elstner, M.1
Hobza, P.2
Frauenheim, T.3
Suhai, S.4
Kaxiras, E.5
-
30
-
-
0242417008
-
Interactions with Aromatic Rings in Chemical and Biological Recognition
-
Meyer, E. A.; Castellano, R. K.; Diederich, F. Interactions with Aromatic Rings in Chemical and Biological Recognition Angew. Chem. 2003, 42, 1210-1250
-
(2003)
Angew. Chem.
, vol.42
, pp. 1210-1250
-
-
Meyer, E.A.1
Castellano, R.K.2
Diederich, F.3
-
31
-
-
0348110653
-
True Stabilization Energies for the Optimal Planar Hydrogen-Bonded and Stacked Structures of Guanine···Cytosine, Adenine···Thymine, and Their 9-and 1-Methyl Derivatives: Complete Basis Set Calculations at the MP2 and CCSD(T) Levels and Comparison with Experiment
-
Jurecka, P.; Hobza, P. True Stabilization Energies for the Optimal Planar Hydrogen-Bonded and Stacked Structures of Guanine··· Cytosine, Adenine···Thymine, and Their 9-and 1-Methyl Derivatives: Complete Basis Set Calculations at the MP2 and CCSD(T) Levels and Comparison with Experiment J. Am. Chem. Soc. 2003, 125, 15608-15613
-
(2003)
J. Am. Chem. Soc.
, vol.125
, pp. 15608-15613
-
-
Jurecka, P.1
Hobza, P.2
-
32
-
-
14744270949
-
Unexpectedly Strong Energy Stabilization inside the Hydrophobic Core of Small Protein Rubredoxin Mediated by Aromatic Residues: Correlated ab Initio Quantum Chemical Calculations
-
Vondrasek, J.; Bendova, L.; Klusak, V.; Hobza, P. Unexpectedly Strong Energy Stabilization inside the Hydrophobic Core of Small Protein Rubredoxin Mediated by Aromatic Residues: Correlated ab Initio Quantum Chemical Calculations J. Am. Chem. Soc. 2005, 127, 2615-2619
-
(2005)
J. Am. Chem. Soc.
, vol.127
, pp. 2615-2619
-
-
Vondrasek, J.1
Bendova, L.2
Klusak, V.3
Hobza, P.4
-
33
-
-
80051629482
-
Noncovalent Interactions in Biochemistry
-
Riley, K. E.; Hobza, P. Noncovalent Interactions in Biochemistry Comput. Mol. Sci. 2011, 1, 3-17
-
(2011)
Comput. Mol. Sci.
, vol.1
, pp. 3-17
-
-
Riley, K.E.1
Hobza, P.2
-
34
-
-
0033599295
-
Molecular Meccano. 47. [C-H-O] Interactions as a Control Element in Supramolecular Complexes: Experimental and Theoretical Evaluation of Receptor Affinities for the Binding of Bipyridinium-Based Guests by Catenated Hosts
-
Houk, K. N.; Menzer, S.; Newton, S. P.; Raymo, F. M.; Stoddart, J. F.; Williams, D. J. Molecular Meccano. 47. [C-H-O] Interactions as a Control Element in Supramolecular Complexes: Experimental and Theoretical Evaluation of Receptor Affinities for the Binding of Bipyridinium-Based Guests by Catenated Hosts J. Am. Chem. Soc. 1999, 121, 1479-1487
-
(1999)
J. Am. Chem. Soc.
, vol.121
, pp. 1479-1487
-
-
Houk, K.N.1
Menzer, S.2
Newton, S.P.3
Raymo, F.M.4
Stoddart, J.F.5
Williams, D.J.6
-
35
-
-
0024804228
-
Molecular Mechanics: The Mm3 Force-Field for Hydrocarbons 0.3. The van der Waals Potentials and Crystal Data for Aliphatic and Aromatic-Hydrocarbons
-
Lii, J. H.; Allinger, N. L. Molecular Mechanics: the Mm3 Force-Field for Hydrocarbons 0.3. The van der Waals Potentials and Crystal Data for Aliphatic and Aromatic-Hydrocarbons J. Am. Chem. Soc. 1989, 111, 8576-8582
-
(1989)
J. Am. Chem. Soc.
, vol.111
, pp. 8576-8582
-
-
Lii, J.H.1
Allinger, N.L.2
-
36
-
-
0024821263
-
Molecular Mechanics: The Mm3 Force-Field for Hydrocarbons 0.1
-
Allinger, N. L.; Yuh, Y. H.; Lii, J. H. Molecular Mechanics: the Mm3 Force-Field for Hydrocarbons 0.1 J. Am. Chem. Soc. 1989, 111, 8551-8566
-
(1989)
J. Am. Chem. Soc.
, vol.111
, pp. 8551-8566
-
-
Allinger, N.L.1
Yuh, Y.H.2
Lii, J.H.3
-
37
-
-
84986471219
-
Molecular Mechanics (Mm3) Calculations on Conjugated Hydrocarbons
-
Allinger, N. L.; Li, F. B.; Yan, L. Q.; Tai, J. C. Molecular Mechanics (Mm3) Calculations on Conjugated Hydrocarbons J. Comput. Chem. 1990, 11, 868-895
-
(1990)
J. Comput. Chem.
, vol.11
, pp. 868-895
-
-
Allinger, N.L.1
Li, F.B.2
Yan, L.Q.3
Tai, J.C.4
-
38
-
-
77951680464
-
A Consistent and Accurate ab Initio Parametrization of Density Functional Dispersion Correction (Dft-D) for the 94 Elements H-Pu
-
Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. A Consistent and Accurate ab Initio Parametrization of Density Functional Dispersion Correction (Dft-D) for the 94 Elements H-Pu J. Chem. Phys. 2010, 132, 154104-154119
-
(2010)
J. Chem. Phys.
, vol.132
, pp. 154104-154119
-
-
Grimme, S.1
Antony, J.2
Ehrlich, S.3
Krieg, H.4
-
39
-
-
79952981826
-
A Thorough Benchmark of Density Functional Methods for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions
-
Goerigk, L.; Grimme, S. A Thorough Benchmark of Density Functional Methods for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions Phys. Chem. Chem. Phys. 2011, 13, 6670-6688
-
(2011)
Phys. Chem. Chem. Phys.
, vol.13
, pp. 6670-6688
-
-
Goerigk, L.1
Grimme, S.2
-
40
-
-
27344452533
-
Exchange-Correlation Functional with Broad Accuracy for Metallic and Nonmetallic Compounds, Kinetics, and Noncovalent Interactions
-
Zhao, Y.; Schultz, N. E.; Truhlar, D. G. Exchange-Correlation Functional with Broad Accuracy for Metallic and Nonmetallic Compounds, Kinetics, and Noncovalent Interactions J. Chem. Phys. 2005, 123
-
(2005)
J. Chem. Phys.
, pp. 123
-
-
Zhao, Y.1
Schultz, N.E.2
Truhlar, D.G.3
-
41
-
-
33646464890
-
Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions
-
Zhao, Y.; Schultz, N. E.; Truhlar, D. G. Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions J. Chem. Theory Comput. 2006, 2, 364-382
-
(2006)
J. Chem. Theory Comput.
, vol.2
, pp. 364-382
-
-
Zhao, Y.1
Schultz, N.E.2
Truhlar, D.G.3
-
42
-
-
58149235202
-
Assessment of the Performance of the M05-2X and M06-2X Exchange-Correlation Functionals for Noncovalent Interactions in Biomolecules
-
Hohenstein, E. G.; Chill, S. T.; Sherrill, C. D. Assessment of the Performance of the M05-2X and M06-2X Exchange-Correlation Functionals for Noncovalent Interactions in Biomolecules J. Chem. Theory Comput. 2008, 4, 1996-2000
-
(2008)
J. Chem. Theory Comput.
, vol.4
, pp. 1996-2000
-
-
Hohenstein, E.G.1
Chill, S.T.2
Sherrill, C.D.3
-
43
-
-
77249138299
-
Geometry and Electronic Coupling in Perylenediimide Stacks: Mapping Structure-Charge Transport Relationships
-
Vura-Weis, J.; Ratner, M. A.; Wasielewski, M. R. Geometry and Electronic Coupling in Perylenediimide Stacks: Mapping Structure-Charge Transport Relationships J. Am. Chem. Soc. 2010, 132, 1738
-
(2010)
J. Am. Chem. Soc.
, vol.132
, pp. 1738
-
-
Vura-Weis, J.1
Ratner, M.A.2
Wasielewski, M.R.3
-
44
-
-
79955489694
-
Density Functional Theory Studies of the Extent of Hole Delocalization in One-Electron Oxidized Adenine and Guanine Base Stacks
-
Kumar, A.; Sevilla, M. D. Density Functional Theory Studies of the Extent of Hole Delocalization in One-Electron Oxidized Adenine and Guanine Base Stacks J. Phys. Chem. B 2011, 115, 4990-5000
-
(2011)
J. Phys. Chem. B
, vol.115
, pp. 4990-5000
-
-
Kumar, A.1
Sevilla, M.D.2
-
45
-
-
84874817224
-
Benchmarking of London Dispersion-Accounting Density Functional Theory Methods on Very Large Molecular Complexes
-
Risthaus, T.; Grimme, S. Benchmarking of London Dispersion-Accounting Density Functional Theory Methods on Very Large Molecular Complexes J. Chem. Theory Comput. 2013, 9, 1580-1591
-
(2013)
J. Chem. Theory Comput.
, vol.9
, pp. 1580-1591
-
-
Risthaus, T.1
Grimme, S.2
-
46
-
-
3242718844
-
Van der Waals Density Functional for General Geometries
-
Dion, M.; Rydberg, H.; Schröder, E.; Langreth, D. C.; Lundqvist, B. I. van der Waals Density Functional for General Geometries Phys. Rev. Lett. 2004, 92, 246401
-
(2004)
Phys. Rev. Lett.
, vol.92
, pp. 246401
-
-
Dion, M.1
Rydberg, H.2
Schröder, E.3
Langreth, D.C.4
Lundqvist, B.I.5
-
47
-
-
27144546424
-
Erratum: Van der Waals Density Functional for General Geometries [Phys. Rev. Lett. 92, 246401 (2004)]
-
Dion, M.; Rydberg, H.; Schröder, E.; Langreth, D. C.; Lundqvist, B. I. Erratum: Van Der Waals Density Functional for General Geometries [Phys. Rev. Lett. 92, 246401 (2004)] Phys. Rev. Lett. 2005, 95, 109902
-
(2005)
Phys. Rev. Lett.
, vol.95
, pp. 109902
-
-
Dion, M.1
Rydberg, H.2
Schröder, E.3
Langreth, D.C.4
Lundqvist, B.I.5
-
48
-
-
33746614482
-
Gaussian-Basis Sets for Use in Correlated Molecular Calculations 0.1. The Atoms Boron through Neon and Hydrogen
-
Dunning, T. H. Gaussian-Basis Sets for Use in Correlated Molecular Calculations 0.1. The Atoms Boron through Neon and Hydrogen J. Chem. Phys. 1989, 90, 1007-1023
-
(1989)
J. Chem. Phys.
, vol.90
, pp. 1007-1023
-
-
Dunning, T.H.1
-
49
-
-
33746563448
-
Advances in Methods and Algorithms in a Modern Quantum Chemistry Program Package
-
Shao, Y.; Molnar, L. F.; Jung, Y.; Kussmann, J.; Ochsenfeld, C.; Brown, S. T.; Gilbert, A. T. B.; Slipchenko, L. V.; Levchenko, S. V.; O'Neill, D. P. Advances in Methods and Algorithms in a Modern Quantum Chemistry Program Package Phys. Chem. Chem. Phys. 2006, 8, 3172-3191
-
(2006)
Phys. Chem. Chem. Phys.
, vol.8
, pp. 3172-3191
-
-
Shao, Y.1
Molnar, L.F.2
Jung, Y.3
Kussmann, J.4
Ochsenfeld, C.5
Brown, S.T.6
Gilbert, A.T.B.7
Slipchenko, L.V.8
Levchenko, S.V.9
O'Neill, D.P.10
-
50
-
-
0001312393
-
Perturbation-Theory Approach to Intermolecular Potential-Energy Surfaces of van-der-Waals Complexes
-
Jeziorski, B.; Moszynski, R.; Szalewicz, K. Perturbation-Theory Approach to Intermolecular Potential-Energy Surfaces of van-der-Waals Complexes Chem. Rev. 1994, 94, 1887-1930
-
(1994)
Chem. Rev.
, vol.94
, pp. 1887-1930
-
-
Jeziorski, B.1
Moszynski, R.2
Szalewicz, K.3
-
51
-
-
28844492655
-
Intermolecular Potentials Based on Symmetry-Adapted Perturbation Theory with Dispersion Energies from Time-Dependent Density-Functional Calculations
-
Misquitta, A. J.; Podeszwa, R.; Jeziorski, B.; Szalewicz, K. Intermolecular Potentials Based on Symmetry-Adapted Perturbation Theory with Dispersion Energies from Time-Dependent Density-Functional Calculations J. Chem. Phys. 2005, 123, 214103
-
(2005)
J. Chem. Phys.
, vol.123
, pp. 214103
-
-
Misquitta, A.J.1
Podeszwa, R.2
Jeziorski, B.3
Szalewicz, K.4
-
52
-
-
2942535140
-
The Helium Dimer Potential from a Combined Density Functional Theory and Symmetry-Adapted Perturbation Theory Approach Using an Exact Exchange-Correlation Potential
-
Hesselmann, A.; Jansen, G. The Helium Dimer Potential from a Combined Density Functional Theory and Symmetry-Adapted Perturbation Theory Approach Using an Exact Exchange-Correlation Potential Phys. Chem. Chem. Phys. 2003, 5, 5010-5014
-
(2003)
Phys. Chem. Chem. Phys.
, vol.5
, pp. 5010-5014
-
-
Hesselmann, A.1
Jansen, G.2
-
53
-
-
84859382732
-
Molpro: A General-Purpose Quantum Chemistry Program Package
-
Werner, H. J.; Knowles, P. J.; Knizia, G.; Manby, F. R.; Schutz, M. Molpro: A General-Purpose Quantum Chemistry Program Package Comput. Mol. Sci. 2012, 2, 242-253
-
(2012)
Comput. Mol. Sci.
, vol.2
, pp. 242-253
-
-
Werner, H.J.1
Knowles, P.J.2
Knizia, G.3
Manby, F.R.4
Schutz, M.5
-
54
-
-
22944489600
-
Density-Functional Theory-Symmetry-Adapted Intermolecular Perturbation Theory with Density Fitting: A New Efficient Method to Study Intermolecular Interaction Energies
-
Hesselmann, A.; Jansen, G.; Schutz, M. Density-Functional Theory-Symmetry-Adapted Intermolecular Perturbation Theory with Density Fitting: A New Efficient Method to Study Intermolecular Interaction Energies J. Chem. Phys. 2005, 122, 14103
-
(2005)
J. Chem. Phys.
, vol.122
, pp. 14103
-
-
Hesselmann, A.1
Jansen, G.2
Schutz, M.3
-
55
-
-
34047113338
-
How Accurate Is the Density Functional Theory Combined with Symmetry-Adapted Perturbation Theory Approach for CH-Pi and Pi-Pi Interactions? A Comparison to Supermolecular Calculations for the Acetylene-Benzene Dimer
-
Tekin, A.; Jansen, G. How Accurate Is the Density Functional Theory Combined with Symmetry-Adapted Perturbation Theory Approach for CH-Pi and Pi-Pi Interactions? A Comparison to Supermolecular Calculations for the Acetylene-Benzene Dimer Phys. Chem. Chem. Phys. 2007, 9, 1680-1687
-
(2007)
Phys. Chem. Chem. Phys.
, vol.9
, pp. 1680-1687
-
-
Tekin, A.1
Jansen, G.2
-
56
-
-
0037123613
-
First-Order Intermolecular Interaction Energies from Kohn-Sham Orbitals
-
Hesselmann, A.; Jansen, G. First-Order Intermolecular Interaction Energies from Kohn-Sham Orbitals Chem. Phys. Lett. 2002, 357, 464-470
-
(2002)
Chem. Phys. Lett.
, vol.357
, pp. 464-470
-
-
Hesselmann, A.1
Jansen, G.2
-
57
-
-
4243943295
-
Generalized Gradient Approximation Made Simple
-
Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
-
(1996)
Phys. Rev. Lett.
, vol.77
, pp. 3865-3868
-
-
Perdew, J.P.1
Burke, K.2
Ernzerhof, M.3
-
58
-
-
0001475454
-
Toward Reliable Density Functional Methods without Adjustable Parameters: The Pbe0Model
-
Adamo, C.; Barone, V. Toward Reliable Density Functional Methods without Adjustable Parameters: The Pbe0Model J. Chem. Phys. 1999, 110, 6158-6170
-
(1999)
J. Chem. Phys.
, vol.110
, pp. 6158-6170
-
-
Adamo, C.1
Barone, V.2
-
59
-
-
0037842487
-
Shape Corrections to Exchange-Correlation Potentials by Gradient-Regulated Seamless Connection of Model Potentials for Inner and Outer Region
-
Gruning, M.; Gritsenko, O. V.; van Gisbergen, S. J. A.; Baerends, E. J. Shape Corrections to Exchange-Correlation Potentials by Gradient-Regulated Seamless Connection of Model Potentials for Inner and Outer Region J. Chem. Phys. 2001, 114, 652-660
-
(2001)
J. Chem. Phys.
, vol.114
, pp. 652-660
-
-
Gruning, M.1
Gritsenko, O.V.2
Van Gisbergen, S.J.A.3
Baerends, E.J.4
-
60
-
-
0002301098
-
Density Functional Theory of Time-Dependent Phenomena
-
Nalewajski, R. F. Springer-Verlag: Berlin, Germany
-
Gross, E. K. U.; Dobson, J. F.; Petersilka, M. Density Functional Theory of Time-Dependent Phenomena. In Density Functional Theory II; Nalewajski, R. F., Ed.; Springer-Verlag: Berlin, Germany, 1996; Vol. 181, pp 81-172.
-
(1996)
Density Functional Theory II
, vol.181
, pp. 81-172
-
-
Gross, E.K.U.1
Dobson, J.F.2
Petersilka, M.3
-
61
-
-
79960803842
-
Nature of Anion-Templated Pi(+)-Pi(+) Interactions
-
Geronimo, I.; Singh, N. J.; Kim, K. S. Nature of Anion-Templated Pi(+)-Pi(+) Interactions Phys. Chem. Chem. Phys. 2011, 13, 11841-11845
-
(2011)
Phys. Chem. Chem. Phys.
, vol.13
, pp. 11841-11845
-
-
Geronimo, I.1
Singh, N.J.2
Kim, K.S.3
-
62
-
-
20844449600
-
On Geometries of Stacked and H-Bonded Nucleic Acid Base Pairs Determined at Various DFT, MP2, and CCSD(T) Levels up to the CCSD(T)/Complete Basis Set Limit Level
-
Dabkowska, I.; Jurecka, P.; Hobza, P. On Geometries of Stacked and H-Bonded Nucleic Acid Base Pairs Determined at Various DFT, MP2, and CCSD(T) Levels up to the CCSD(T)/Complete Basis Set Limit Level J. Chem. Phys. 2005, 122, 204322
-
(2005)
J. Chem. Phys.
, vol.122
, pp. 204322
-
-
Dabkowska, I.1
Jurecka, P.2
Hobza, P.3
-
63
-
-
0028625745
-
The Self-Assembly and Dynamic Properties of Thiophene-Containing [2]Catenanes
-
Ashton, P. R.; Preece, J. A.; Stoddart, J. F.; Tolley, M. S.; White, A. J. P.; Williams, D. J. The Self-Assembly and Dynamic Properties of Thiophene-Containing [2]Catenanes Synthesis-Stuttgart 1994, 1344-1352
-
(1994)
Synthesis-Stuttgart
, pp. 1344-1352
-
-
Ashton, P.R.1
Preece, J.A.2
Stoddart, J.F.3
Tolley, M.S.4
White, A.J.P.5
Williams, D.J.6
-
64
-
-
0035857248
-
Comment on using Kohn-Sham Orbitals in Symmetry-Adapted Perturbation Theory to Investigate Intermolecular Interactions″
-
Jansen, G.; Hesselmann, A. Comment on Using Kohn-Sham Orbitals in Symmetry-Adapted Perturbation Theory to Investigate Intermolecular Interactions J. Phys. Chem. A 2001, 105, 11156-11157
-
(2001)
J. Phys. Chem. A
, vol.105
, pp. 11156-11157
-
-
Jansen, G.1
Hesselmann, A.2
-
65
-
-
0037427675
-
Intermolecular Dispersion Energies from Time-Dependent Density Functional Theory
-
Hesselmann, A.; Jansen, G. Intermolecular Dispersion Energies from Time-Dependent Density Functional Theory Chem. Phys. Lett. 2003, 367, 778-784
-
(2003)
Chem. Phys. Lett.
, vol.367
, pp. 778-784
-
-
Hesselmann, A.1
Jansen, G.2
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